7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H17F4N5O4S — CID 59461400

IUPAC7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)s1
InChIInChI=1S/C23H17F4N5O4S/c1-12(33)19-6-5-15(37-19)10-29-22(35)18-8-17(31-20-16(24)11-30-32(18)20)21(34)28-9-13-3-2-4-14(7-13)36-23(25,26)27/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)
InChIKeyGIUVIPYMAWGQAR-UHFFFAOYSA-N
MW535.48 g/mol
LogP3.89
Rot. Bonds8

About 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461400) has the molecular formula C23H17F4N5O4S and a molecular weight of 535.48 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461400
Molecular FormulaC23H17F4N5O4S
Molecular Weight535.48 g/mol
Exact Mass535.09
IUPAC Name7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)s1
InChIInChI=1S/C23H17F4N5O4S/c1-12(33)19-6-5-15(37-19)10-29-22(35)18-8-17(31-20-16(24)11-30-32(18)20)21(34)28-9-13-3-2-4-14(7-13)36-23(25,26)27/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)
InChIKeyGIUVIPYMAWGQAR-UHFFFAOYSA-N
XLogP3.89
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461400) is 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)s1.
What is the InChIKey of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GIUVIPYMAWGQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O4S/c1-12(33)19-6-5-15(37-19)10-29-22(35)18-8-17(31-20-16(24)11-30-32(18)20)21(34)28-9-13-3-2-4-14(7-13)36-23(25,26)27/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35).
What are the key properties of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 535.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).